Geometry & MOs

Info

ID:	56232
PubChem CID:	17422732
Reduced:	NSO3C19H21 (1)
Stoich.:	ABC3D19E21 (1)
Weight, g/mol:	415.07574
ΔH_f, kcal/mol:	-78.55
Dipole, Da:	2.86
IP(EA), eV:	-9.54(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2(CCC2)C3=CC=CC=C3

DOS

IR

Vibrations